2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide

C14H15N3O3S2 — CID 54691611

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C14H15N3O3S2/c1-3-17(4-2)11(20)7-21-14-8(6-15)12-13(22-14)9(18)5-10(19)16-12/h5H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyDSIZBPIYPCVZOL-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.13
Rot. Bonds5

About 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 54691611) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID54691611
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C14H15N3O3S2/c1-3-17(4-2)11(20)7-21-14-8(6-15)12-13(22-14)9(18)5-10(19)16-12/h5H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyDSIZBPIYPCVZOL-UHFFFAOYSA-N
XLogP2.13
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide (CID 54691611) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is DSIZBPIYPCVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-3-17(4-2)11(20)7-21-14-8(6-15)12-13(22-14)9(18)5-10(19)16-12/h5H,3-4,7H2,1-2H3,(H2,16,18,19).
What are the key properties of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 337.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 54691611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).